HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10204",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10202",
"results": [
{
"id": "mp-13464",
"created_at": "2022-09-04T14:46:59.116761Z",
"structure_string": "Ca1 Fe4 Sb12\n1.0\n-4.589036 4.589036 4.589036\n4.589036 -4.589036 4.589036\n4.589036 4.589036 -4.589036\nCa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.335105 0.173708 0.838603 Sb\n0.161397 0.335105 0.496502 Sb\n0.664895 0.826292 0.161397 Sb\n0.335105 0.496502 0.161397 Sb\n0.664895 0.503498 0.838603 Sb\n0.503498 0.838603 0.664895 Sb\n0.838603 0.664895 0.503498 Sb\n0.838603 0.335105 0.173708 Sb\n0.173708 0.838603 0.335105 Sb\n0.496502 0.161397 0.335105 Sb\n0.826292 0.161397 0.664895 Sb\n0.161397 0.664895 0.826292 Sb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"Sb"
],
"chemical_system": "Ca-Fe-Sb",
"density": 7.408112241494058,
"density_atomic": 0.04397689231178583,
"volume": 386.56665140124034,
"volume_molar": 13.693875222706593,
"formula_full": "Ca1 Fe4 Sb12",
"formula_reduced": "Ca(FeSb3)4",
"formula_anonymous": "AB4C12",
"energy": -90.33597834,
"energy_per_atom": -5.313881078823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.03197834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.329000Z",
"spacegroup": 204
},
{
"id": "mp-29172",
"created_at": "2022-09-04T14:46:59.121841Z",
"structure_string": "Se4 F16\n1.0\n5.389344 0.000000 0.000000\n0.000000 5.778881 0.000000\n0.000000 0.000000 11.066188\nSe F\n4 16\ndirect\n0.340445 0.901319 0.123472 Se\n0.840445 0.598681 0.876528 Se\n0.659555 0.401319 0.376528 Se\n0.159555 0.098681 0.623472 Se\n0.160957 0.664381 0.047739 F\n0.660957 0.835619 0.952261 F\n0.839043 0.164381 0.452261 F\n0.339043 0.335619 0.547739 F\n0.278710 0.910038 0.515983 F\n0.778710 0.589962 0.484017 F\n0.721290 0.410038 0.984017 F\n0.221290 0.089962 0.015983 F\n0.407137 0.068470 0.722821 F\n0.907137 0.431530 0.277179 F\n0.592863 0.568470 0.777179 F\n0.092863 0.931530 0.222821 F\n0.013983 0.841171 0.697565 F\n0.513983 0.658829 0.302435 F\n0.986017 0.341171 0.802435 F\n0.486017 0.158829 0.197565 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Se",
"F"
],
"chemical_system": "F-Se",
"density": 2.9862976627761983,
"density_atomic": 0.05802996315395408,
"volume": 344.64953815220935,
"volume_molar": 10.377640158107976,
"formula_full": "Se4 F16",
"formula_reduced": "SeF4",
"formula_anonymous": "AB4",
"energy": -86.02869489,
"energy_per_atom": -4.3014347445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63669489,
"band_gap": 4.1424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.724000Z",
"spacegroup": 19
},
{
"id": "mp-1192098",
"created_at": "2022-09-04T14:46:59.123598Z",
"structure_string": "Dy6 Fe2 B14\n1.0\n1.711263 -7.850831 0.000000\n1.711263 7.850831 0.000000\n0.000000 0.000000 9.308622\nDy Fe B\n6 2 14\ndirect\n0.895257 0.104743 0.440066 Dy\n0.104743 0.895257 0.559934 Dy\n0.895257 0.104743 0.059934 Dy\n0.104743 0.895257 0.940066 Dy\n0.243104 0.756896 0.250000 Dy\n0.756896 0.243104 0.750000 Dy\n0.054440 0.945560 0.250000 Fe\n0.945560 0.054440 0.750000 Fe\n0.727163 0.272837 0.467175 B\n0.272837 0.727163 0.532825 B\n0.727163 0.272837 0.032825 B\n0.272837 0.727163 0.967175 B\n0.629642 0.370358 0.153331 B\n0.370358 0.629642 0.846669 B\n0.629642 0.370358 0.346669 B\n0.370358 0.629642 0.653331 B\n0.521613 0.478387 0.098954 B\n0.478387 0.521613 0.901046 B\n0.521613 0.478387 0.401046 B\n0.478387 0.521613 0.598954 B\n0.459674 0.540326 0.250000 B\n0.540326 0.459674 0.750000 B\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"B"
],
"chemical_system": "B-Dy-Fe",
"density": 8.219348548579989,
"density_atomic": 0.08795790993756515,
"volume": 250.11963126018094,
"volume_molar": 6.846616483127754,
"formula_full": "Dy6 Fe2 B14",
"formula_reduced": "Dy3FeB7",
"formula_anonymous": "AB3C7",
"energy": -151.15572947,
"energy_per_atom": -6.870714975909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.15572947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.130000Z",
"spacegroup": 63
},
{
"id": "mp-1226064",
"created_at": "2022-09-04T14:46:59.124737Z",
"structure_string": "Co2 Ni2 S8\n1.0\n5.566879 0.000000 0.000000\n0.000000 5.559190 0.000000\n0.000000 0.034962 5.585265\nCo Ni S\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.606288 0.106240 0.113897 S\n0.106288 0.393760 0.886103 S\n0.385392 0.614737 0.394402 S\n0.885392 0.885263 0.605598 S\n0.393712 0.893760 0.886103 S\n0.893712 0.606240 0.113897 S\n0.614608 0.385263 0.605598 S\n0.114608 0.114737 0.394402 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"Ni",
"S"
],
"chemical_system": "Co-Ni-S",
"density": 4.724402202628646,
"density_atomic": 0.06942472422520425,
"volume": 172.84908415442388,
"volume_molar": 8.674345958458552,
"formula_full": "Co2 Ni2 S8",
"formula_reduced": "CoNiS4",
"formula_anonymous": "ABC4",
"energy": -66.33921148,
"energy_per_atom": -5.528267623333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.31521148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2683009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.002000Z",
"spacegroup": 14
},
{
"id": "mp-1190679",
"created_at": "2022-09-04T14:46:59.130315Z",
"structure_string": "Pr2 Si4 Ni18\n1.0\n-4.917938 4.917938 3.104959\n4.917938 -4.917938 3.104959\n4.917938 4.917938 -3.104959\nPr Si Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.625000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.688949 0.017472 0.079075 Ni\n0.688949 0.609874 0.671477 Ni\n0.267472 0.438949 0.579075 Ni\n0.267472 0.688397 0.828523 Ni\n0.938397 0.017472 0.328523 Ni\n0.938397 0.609874 0.920925 Ni\n0.859874 0.438949 0.171477 Ni\n0.859874 0.688397 0.420925 Ni\n0.561051 0.732528 0.420925 Ni\n0.561051 0.140126 0.828523 Ni\n0.982528 0.311051 0.920925 Ni\n0.982528 0.061603 0.671477 Ni\n0.311603 0.732528 0.171477 Ni\n0.311603 0.140126 0.579075 Ni\n0.390126 0.311051 0.328523 Ni\n0.390126 0.061603 0.079075 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 8.019113070500515,
"density_atomic": 0.0798967809514478,
"volume": 300.38757149157834,
"volume_molar": 7.537400991986867,
"formula_full": "Pr2 Si4 Ni18",
"formula_reduced": "PrSi2Ni9",
"formula_anonymous": "AB2C9",
"energy": -146.3370343,
"energy_per_atom": -6.097376429166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.3370343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1894564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.127000Z",
"spacegroup": 141
},
{
"id": "mp-1234679",
"created_at": "2022-09-04T14:46:59.130633Z",
"structure_string": "Ba6 Pr2 Mg1 Ru4 O18\n1.0\n6.030100 0.000000 0.000000\n-3.015049 5.222219 0.000000\n0.000000 0.000000 15.520894\nBa Pr Mg Ru O\n6 2 1 4 18\ndirect\n0.333333 0.666667 0.615292 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.452291 Ba\n0.666667 0.333333 0.047709 Ba\n0.333333 0.666667 0.884708 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.501881 Pr\n0.000000 0.000000 0.998119 Pr\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.340500 Ru\n0.666667 0.333333 0.830977 Ru\n0.666667 0.333333 0.669023 Ru\n0.333333 0.666667 0.159500 Ru\n0.177857 0.822143 0.090604 O\n0.177857 0.355715 0.090604 O\n0.644285 0.822143 0.090604 O\n0.357378 0.178688 0.592097 O\n0.821312 0.642622 0.907903 O\n0.821312 0.178688 0.592097 O\n0.821312 0.642622 0.592097 O\n0.177857 0.822143 0.409396 O\n0.644285 0.822143 0.409396 O\n0.357378 0.178688 0.907903 O\n0.821312 0.178688 0.907903 O\n0.177857 0.355715 0.409396 O\n0.487179 0.974357 0.250000 O\n0.510487 0.489513 0.750000 O\n0.979026 0.489513 0.750000 O\n0.025643 0.512821 0.250000 O\n0.487179 0.512821 0.250000 O\n0.510487 0.020974 0.750000 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Mg",
"Ru",
"O"
],
"chemical_system": "Ba-Mg-O-Pr-Ru",
"density": 6.1913437661903075,
"density_atomic": 0.06342571417530465,
"volume": 488.76075583978394,
"volume_molar": 9.494793773003776,
"formula_full": "Ba6 Pr2 Mg1 Ru4 O18",
"formula_reduced": "Ba6Pr2Mg(Ru2O9)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -226.18975778,
"energy_per_atom": -7.296443799354839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.82375778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.706000Z",
"spacegroup": 187
},
{
"id": "mp-1194671",
"created_at": "2022-09-04T14:46:59.132509Z",
"structure_string": "Li8 Se4 O28\n1.0\n-6.712374 0.000000 0.000000\n0.000000 0.000000 -6.666005\n0.000000 -12.390677 0.000000\nLi Se O\n8 4 28\ndirect\n0.008871 0.168972 0.889236 Li\n0.491129 0.168972 0.110764 Li\n0.008871 0.331028 0.610764 Li\n0.491129 0.331028 0.389236 Li\n0.991129 0.831028 0.110764 Li\n0.508871 0.831028 0.889236 Li\n0.991129 0.668972 0.389236 Li\n0.508871 0.668972 0.610764 Li\n0.791390 0.250000 0.250000 Se\n0.708610 0.250000 0.750000 Se\n0.208610 0.750000 0.750000 Se\n0.291390 0.750000 0.250000 Se\n0.264617 0.964337 0.096877 O\n0.235383 0.964337 0.903123 O\n0.264617 0.535663 0.403123 O\n0.235383 0.535663 0.596877 O\n0.735383 0.035663 0.903123 O\n0.764617 0.035663 0.096877 O\n0.735383 0.464337 0.596877 O\n0.764617 0.464337 0.403123 O\n0.157633 0.366975 0.998081 O\n0.342367 0.366975 0.001919 O\n0.157633 0.133025 0.501919 O\n0.342367 0.133025 0.498081 O\n0.842367 0.633025 0.001919 O\n0.657633 0.633025 0.998081 O\n0.842367 0.866975 0.498081 O\n0.657633 0.866975 0.501919 O\n0.250000 0.837798 0.000000 O\n0.250000 0.662202 0.500000 O\n0.750000 0.162202 0.000000 O\n0.750000 0.337798 0.500000 O\n0.634695 0.412078 0.191254 O\n0.865305 0.412078 0.808746 O\n0.634695 0.087922 0.308746 O\n0.865305 0.087922 0.691254 O\n0.365305 0.587922 0.808746 O\n0.134695 0.587922 0.191254 O\n0.365305 0.912078 0.691254 O\n0.134695 0.912078 0.308746 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Se",
"O"
],
"chemical_system": "Li-O-Se",
"density": 2.4540441630447534,
"density_atomic": 0.07214781347104422,
"volume": 554.4173561968526,
"volume_molar": 8.34694839701126,
"formula_full": "Li8 Se4 O28",
"formula_reduced": "Li2SeO7",
"formula_anonymous": "AB2C7",
"energy": -194.56632222,
"energy_per_atom": -4.8641580555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.56632222,
"band_gap": 0.2336,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0009601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.642000Z",
"spacegroup": 52
},
{
"id": "mp-27749",
"created_at": "2022-09-04T14:46:59.134712Z",
"structure_string": "K4 Sb8 S14\n1.0\n4.040633 5.251053 0.000000\n-4.040633 5.251053 0.000000\n0.000000 1.281526 17.766688\nK Sb S\n4 8 14\ndirect\n0.214521 0.448799 0.204619 K\n0.551201 0.785479 0.295381 K\n0.785479 0.551201 0.795381 K\n0.448799 0.214521 0.704619 K\n0.636785 0.693871 0.033317 Sb\n0.693871 0.636785 0.533317 Sb\n0.363215 0.306129 0.966683 Sb\n0.306129 0.363215 0.466683 Sb\n0.118904 0.860564 0.618920 Sb\n0.139436 0.881096 0.881080 Sb\n0.881096 0.139436 0.381080 Sb\n0.860564 0.118904 0.118920 Sb\n0.512330 0.264662 0.343866 S\n0.523748 0.025205 0.127370 S\n0.487670 0.735338 0.656134 S\n0.264662 0.512330 0.843866 S\n0.998214 0.001786 0.750000 S\n0.001786 0.998214 0.250000 S\n0.025205 0.523748 0.627370 S\n0.476252 0.974795 0.872630 S\n0.974795 0.476252 0.372630 S\n0.318843 0.729358 0.460993 S\n0.729358 0.318843 0.960993 S\n0.681157 0.270642 0.539007 S\n0.735338 0.487670 0.156134 S\n0.270642 0.681157 0.039007 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"K",
"Sb",
"S"
],
"chemical_system": "K-S-Sb",
"density": 3.478598713024405,
"density_atomic": 0.034485860601803746,
"volume": 753.9321781820372,
"volume_molar": 17.462637309637035,
"formula_full": "K4 Sb8 S14",
"formula_reduced": "K2Sb4S7",
"formula_anonymous": "A2B4C7",
"energy": -116.72633345,
"energy_per_atom": -4.489474363461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.68433345,
"band_gap": 1.5478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.724000Z",
"spacegroup": 15
},
{
"id": "mp-1519830",
"created_at": "2022-09-04T14:46:59.134901Z",
"structure_string": "K1 Ca1 Sm1 Fe1 O6\n1.0\n0.000000 -4.118387 -4.118387\n4.118387 0.000000 -4.118387\n4.118387 -4.118387 0.000000\nK Ca Sm Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.773907 0.226093 0.226093 O\n0.226093 0.773907 0.773907 O\n0.773907 0.226093 0.773907 O\n0.226093 0.773907 0.226093 O\n0.773907 0.773907 0.226093 O\n0.226093 0.226093 0.773907 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Sm",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-K-O-Sm",
"density": 4.533075308079298,
"density_atomic": 0.07157948036911384,
"volume": 139.7048420641364,
"volume_molar": 8.413222237637981,
"formula_full": "K1 Ca1 Sm1 Fe1 O6",
"formula_reduced": "KCaSmFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.63453007999999,
"energy_per_atom": -6.763453007999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.25653008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.879000Z",
"spacegroup": 216
},
{
"id": "mp-1223872",
"created_at": "2022-09-04T14:46:59.136603Z",
"structure_string": "Ho1 Co4 Ni1\n1.0\n2.453104 -4.248901 0.000000\n2.453104 4.248901 0.000000\n0.000000 0.000000 3.940133\nHo Co Ni\n1 4 1\ndirect\n0.333333 0.666667 0.000000 Ho\n0.000000 0.000000 0.000000 Co\n0.336390 0.168195 0.500000 Co\n0.831805 0.168195 0.500000 Co\n0.831805 0.663610 0.500000 Co\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Ni"
],
"chemical_system": "Co-Ho-Ni",
"density": 9.286787613124723,
"density_atomic": 0.07304959294202448,
"volume": 82.13598130193382,
"volume_molar": 8.243907347682892,
"formula_full": "Ho1 Co4 Ni1",
"formula_reduced": "HoCo4Ni",
"formula_anonymous": "ABC4",
"energy": -39.70158717,
"energy_per_atom": -6.616931195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.70158717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1040781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.364000Z",
"spacegroup": 187
},
{
"id": "mp-1178696",
"created_at": "2022-09-04T14:46:59.138907Z",
"structure_string": "Zn12 P8 O48\n1.0\n4.954238 0.000000 0.000000\n0.000000 10.976061 0.000000\n0.000000 0.000000 17.541479\nZn P O\n12 8 48\ndirect\n0.330143 0.646803 0.992630 Zn\n0.169857 0.146803 0.507370 Zn\n0.669857 0.353197 0.492630 Zn\n0.830143 0.853197 0.007370 Zn\n0.669857 0.353197 0.007370 Zn\n0.830143 0.853197 0.492630 Zn\n0.330143 0.646803 0.507370 Zn\n0.169857 0.146803 0.992630 Zn\n0.483178 0.668181 0.250000 Zn\n0.016822 0.168181 0.250000 Zn\n0.516822 0.331819 0.750000 Zn\n0.983178 0.831819 0.750000 Zn\n0.834362 0.598669 0.094241 P\n0.665638 0.098669 0.405759 P\n0.165638 0.401331 0.594241 P\n0.334362 0.901331 0.905759 P\n0.165638 0.401331 0.905759 P\n0.334362 0.901331 0.594241 P\n0.834362 0.598669 0.405759 P\n0.665638 0.098669 0.094241 P\n0.751778 0.658554 0.170750 O\n0.748222 0.158554 0.329250 O\n0.248222 0.341446 0.670750 O\n0.251778 0.841446 0.829250 O\n0.248222 0.341446 0.829250 O\n0.251778 0.841446 0.670750 O\n0.751778 0.658554 0.329250 O\n0.748222 0.158554 0.170750 O\n0.143812 0.607034 0.087697 O\n0.356188 0.107034 0.412303 O\n0.856188 0.392966 0.587697 O\n0.643812 0.892966 0.912303 O\n0.856188 0.392966 0.912303 O\n0.643812 0.892966 0.587697 O\n0.143812 0.607034 0.412303 O\n0.356188 0.107034 0.087697 O\n0.708164 0.679887 0.027869 O\n0.791836 0.179887 0.472131 O\n0.291836 0.320113 0.527869 O\n0.208164 0.820113 0.972131 O\n0.291836 0.320113 0.972131 O\n0.208164 0.820113 0.527869 O\n0.708164 0.679887 0.472131 O\n0.791836 0.179887 0.027869 O\n0.775355 0.968724 0.088077 O\n0.724645 0.468724 0.411923 O\n0.224645 0.031276 0.588077 O\n0.275355 0.531276 0.911923 O\n0.224645 0.031276 0.911923 O\n0.275355 0.531276 0.588077 O\n0.775355 0.968724 0.411923 O\n0.724645 0.468724 0.088077 O\n0.124804 0.870504 0.250000 O\n0.375196 0.370504 0.250000 O\n0.875196 0.129496 0.750000 O\n0.624804 0.629496 0.750000 O\n0.134398 0.589721 0.250000 O\n0.365602 0.089721 0.250000 O\n0.865602 0.410279 0.750000 O\n0.634398 0.910279 0.750000 O\n0.232662 0.830244 0.187926 O\n0.267338 0.330244 0.312074 O\n0.767338 0.169756 0.687926 O\n0.732662 0.669756 0.812074 O\n0.767338 0.169756 0.812074 O\n0.732662 0.669756 0.687926 O\n0.232662 0.830244 0.312074 O\n0.267338 0.330244 0.187926 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 3.1346818606014786,
"density_atomic": 0.07128847538277476,
"volume": 953.870869518282,
"volume_molar": 8.447565651621598,
"formula_full": "Zn12 P8 O48",
"formula_reduced": "Zn3(PO6)2",
"formula_anonymous": "A2B3C12",
"energy": -378.95902128,
"energy_per_atom": -5.572926783529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.95902128,
"band_gap": 0.1089999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0023276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.004000Z",
"spacegroup": 62
},
{
"id": "mp-1345521",
"created_at": "2022-09-04T14:46:59.144893Z",
"structure_string": "Ca3 Ta2 Mn2 O12\n1.0\n7.768135 0.000000 0.000000\n0.000000 5.321293 0.000000\n0.000000 0.022998 5.513236\nCa Ta Mn O\n3 2 2 12\ndirect\n0.500000 0.985007 0.963425 Ca\n0.000000 0.485982 0.558030 Ca\n0.000000 0.012671 0.036665 Ca\n0.257495 0.995298 0.497806 Ta\n0.742505 0.995298 0.497806 Ta\n0.255726 0.497712 0.005768 Mn\n0.744274 0.497712 0.005768 Mn\n0.789588 0.215072 0.790969 O\n0.718157 0.715865 0.724815 O\n0.718323 0.794910 0.201950 O\n0.200768 0.286789 0.281061 O\n0.000000 0.925684 0.486732 O\n0.799232 0.286789 0.281061 O\n0.281843 0.715865 0.724815 O\n0.210412 0.215072 0.790969 O\n0.500000 0.415851 0.020319 O\n0.281677 0.794910 0.201950 O\n0.000000 0.577928 0.978203 O\n0.500000 0.079610 0.518198 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ta",
"density": 5.712469469016269,
"density_atomic": 0.08337062947603659,
"volume": 227.89800340251975,
"volume_molar": 7.223336081120699,
"formula_full": "Ca3 Ta2 Mn2 O12",
"formula_reduced": "Ca3Ta2Mn2O12",
"formula_anonymous": "A2B2C3D12",
"energy": -162.75706718,
"energy_per_atom": -8.566161430526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.17706718,
"band_gap": 0.4045000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.803000Z",
"spacegroup": 6
}
]
}